1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea

C17H31N3O — CID 60591681

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1CCCNC(=O)NCC1CC=CCC1
InChIInChI=1S/C17H31N3O/c1-15-8-5-6-12-20(15)13-7-11-18-17(21)19-14-16-9-3-2-4-10-16/h2-3,15-16H,4-14H2,1H3,(H2,18,19,21)
InChIKeyVKSYQVCNKZTBIA-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.91
Rot. Bonds6

About 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea

1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea (PubChem CID 60591681) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
PubChem CID60591681
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1CCCNC(=O)NCC1CC=CCC1
InChIInChI=1S/C17H31N3O/c1-15-8-5-6-12-20(15)13-7-11-18-17(21)19-14-16-9-3-2-4-10-16/h2-3,15-16H,4-14H2,1H3,(H2,18,19,21)
InChIKeyVKSYQVCNKZTBIA-UHFFFAOYSA-N
XLogP2.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea (CID 60591681) is 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea is CC1CCCCN1CCCNC(=O)NCC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The InChIKey is VKSYQVCNKZTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-15-8-5-6-12-20(15)13-7-11-18-17(21)19-14-16-9-3-2-4-10-16/h2-3,15-16H,4-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea has a molecular weight of 293.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 60591681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).